In-Silico Structure Database (LMISSD)
Common Name
delta10-5-IsoF
Systematic Name
4-(5-((2Z,6Z)-1,4-dihydroxydodeca-2,6-dien-1-yl)-3-hydroxytetrahydrofuran-2-yl)butanoic acid
LM ID
LMFA03130003
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
370.235540
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isofurans [FA0313]
String Representations
InChiKey (Click to copy)
DCDVQFUNHMSNRJ-ASZCUJMBSA-N
InChi (Click to copy)
InChI=1S/C20H34O6/c1-2-3-4-5-6-7-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12-
SMILES (Click to copy)
CCCCC/C=CCC(O)/C=CC(O)C1CC(O)C(CCCC(O)=O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
387.02
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.00
Molar Refractivity
102.38